(1R,5R)-6-benzyl-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 374535
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(sc(nn1)C(C)C)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(c1nnc(s1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4S/c1-14(2)18-20-21-19(24-18)23-12-16-8-9-17(13-23)22(11-16)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PFEREIQECJMZTF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7110809
• LogD (pH = 7.4): 3.455041
• Log P: 4.0488515
• 摩尔折射率: 101.4173 cm^3
• 极化性: 38.20732 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.22
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4